GENERAL INFO

Title: 000222801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H28O4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1116.46444435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1081 -3.0965 1.0705 3.2781

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8442 -177.0979 -144.2475 1.2553 -1.3343 4.1896

JOB |

Energies

Energy Value Units
SCF Done: -1116.46445692 Eh
Zero-point correction 0.446456 Eh
Thermal correction to Energy 0.470526 Eh
Thermal correction to Enthalpy 0.471470 Eh
Thermal correction to Gibbs Free Energy 0.394556 Eh
Sum of electronic and zero-point Energies -1116.018001 Eh
Sum of electronic and thermal Energies -1115.993931 Eh
Sum of electronic and thermal Enthalpies -1115.992987 Eh
Sum of electronic and thermal Free Energies -1116.069901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1407 3.1032 -1.0473 3.2782

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8307 -177.0987 -144.0905 -0.8146 1.3159 3.8124

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